3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid

C22H22F5N5O4S — CID 154928520

IUPAC3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1cccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21F2N5O2S.C2HF3O2/c1-25(2)19(28)14-5-3-4-13(8-14)17-7-6-16(30-17)11-26-12-24-27(20(26)29)10-15(9-23)18(21)22;3-2(4,5)1(6)7/h3-8,12H,9-11,23H2,1-2H3;(H,6,7)
InChIKeyQYMVNKSCQNCHDL-UHFFFAOYSA-N
MW547.51 g/mol
LogP3.27
Rot. Bonds7

About 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid

3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 154928520) has the molecular formula C22H22F5N5O4S and a molecular weight of 547.51 g/mol. Its IUPAC name is 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID154928520
Molecular FormulaC22H22F5N5O4S
Molecular Weight547.51 g/mol
Exact Mass547.13
IUPAC Name3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1cccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21F2N5O2S.C2HF3O2/c1-25(2)19(28)14-5-3-4-13(8-14)17-7-6-16(30-17)11-26-12-24-27(20(26)29)10-15(9-23)18(21)22;3-2(4,5)1(6)7/h3-8,12H,9-11,23H2,1-2H3;(H,6,7)
InChIKeyQYMVNKSCQNCHDL-UHFFFAOYSA-N
XLogP3.27
TPSA123.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid (CID 154928520) is 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1cccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QYMVNKSCQNCHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S.C2HF3O2/c1-25(2)19(28)14-5-3-4-13(8-14)17-7-6-16(30-17)11-26-12-24-27(20(26)29)10-15(9-23)18(21)22;3-2(4,5)1(6)7/h3-8,12H,9-11,23H2,1-2H3;(H,6,7).
What are the key properties of 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid?
3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).